1-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}urea

• ChemBase编号: 332182
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: n12c(=O)c(cnc1scc2)NC(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: O=C(Nc1cnc2n(c1=O)ccs2)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C17H18N6O2S/c1-10-11-3-2-4-12(11)21-14(20-10)5-6-18-16(25)22-13-9-19-17-23(15(13)24)7-8-26-17/h7-9H,2-6H2,1H3,(H2,18,22,25)
• InChIKey: GHGLSRHQHCYFJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}urea
• IUPAC传统名: 1-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-{5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}urea
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-N'-(5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 12.360392
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9960502
• LogD (pH = 7.4): 1.9963818
• Log P: 1.9963903
• 摩尔折射率: 98.9933 cm^3
• 极化性: 37.008183 Å^3
• 极化表面积: 99.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.86
• 极化表面积: 101.28 Å^2
• 可自由旋转的化学键: 4